4,4-dimethyl-6-(2-oxopropyl)oxan-2-one

C10H16O3 — CID 155935753

IUPAC4,4-dimethyl-6-(2-oxopropyl)oxan-2-one
SMILESCC(=O)CC1CC(C)(C)CC(=O)O1
InChIInChI=1S/C10H16O3/c1-7(11)4-8-5-10(2,3)6-9(12)13-8/h8H,4-6H2,1-3H3
InChIKeyGUEGKYDHHNNSAE-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds2

About 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one

4,4-dimethyl-6-(2-oxopropyl)oxan-2-one (PubChem CID 155935753) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-6-(2-oxopropyl)oxan-2-one
PubChem CID155935753
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4,4-dimethyl-6-(2-oxopropyl)oxan-2-one
SMILESCC(=O)CC1CC(C)(C)CC(=O)O1
InChIInChI=1S/C10H16O3/c1-7(11)4-8-5-10(2,3)6-9(12)13-8/h8H,4-6H2,1-3H3
InChIKeyGUEGKYDHHNNSAE-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one?
The IUPAC name of 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one (CID 155935753) is 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one.
What is the SMILES notation for 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one?
The canonical SMILES for 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one is CC(=O)CC1CC(C)(C)CC(=O)O1.
What is the InChIKey of 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one?
The InChIKey is GUEGKYDHHNNSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(11)4-8-5-10(2,3)6-9(12)13-8/h8H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one?
4,4-dimethyl-6-(2-oxopropyl)oxan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(2-oxopropyl)oxan-2-one is sourced from PubChem (CID 155935753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).